1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid

C17H25NO3 — CID 114426275

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid
SMILESCc1cc(C)cc(OCCN2CCC(C)CC2C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-12-4-5-18(16(11-12)17(19)20)6-7-21-15-9-13(2)8-14(3)10-15/h8-10,12,16H,4-7,11H2,1-3H3,(H,19,20)
InChIKeyHYRJRFTWKMBWPX-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.87
Rot. Bonds5

About 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid

1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 114426275) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid
PubChem CID114426275
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid
SMILESCc1cc(C)cc(OCCN2CCC(C)CC2C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-12-4-5-18(16(11-12)17(19)20)6-7-21-15-9-13(2)8-14(3)10-15/h8-10,12,16H,4-7,11H2,1-3H3,(H,19,20)
InChIKeyHYRJRFTWKMBWPX-UHFFFAOYSA-N
XLogP2.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 121280
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CID 200443
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CID 44345746
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CID 53523886
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CID 117941642
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CID 3949969
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid (CID 114426275) is 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid is Cc1cc(C)cc(OCCN2CCC(C)CC2C(=O)O)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is HYRJRFTWKMBWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-4-5-18(16(11-12)17(19)20)6-7-21-15-9-13(2)8-14(3)10-15/h8-10,12,16H,4-7,11H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid?
1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114426275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).